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Tb2(H3Pd)3

Alexandria ALEX

Alex-ID: agm006199036 · Space group: P1 (#1)

Basic Information

Formula
Tb2(H3Pd)3
Alex-ID
agm006199036
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.66
ų
Cell a
9.2268
Å
Cell b
4.7433
Å
Cell c
6.1636
Å
α angle
92.69
°
β angle
36.54
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(H3Pd)3
Tb
2.00 · 14.3%
Pd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.4294
eV/atom
Corrected total energy
-60.0122
eV
Raw total energy
-60.0122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1030_spg1

Decomposition

TbH4Pd3 H4Pd TbH3

Computed at

2024-02-02 07:27:36

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199036).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006199036
data_agm006199036
_cell_length_a     9.22682
_cell_length_b     4.74326
_cell_length_c     6.16356
_cell_angle_alpha  92.69119
_cell_angle_beta   36.54076
_cell_angle_gamma  108.04510
_cell_volume       142.66295
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.34858 0.61580 0.96534 1.00000
  Tb2 Tb 0.64211 0.27501 0.09555 1.00000
  Pd1 Pd 0.22743 0.56422 0.57743 1.00000
  Pd2 Pd 0.98832 0.94053 0.01512 1.00000
  Pd3 Pd 0.75397 0.32381 0.48254 1.00000
  H1 H 0.69247 0.56904 0.36173 1.00000
  H2 H 0.70162 0.02433 0.34713 1.00000
  H3 H 0.42971 0.15143 0.97686 1.00000
  H4 H 0.27206 0.85184 0.73534 1.00000
  H5 H 0.92096 0.58041 0.49952 1.00000
  H6 H 0.07850 0.27298 0.55352 1.00000
  H7 H 0.27728 0.31437 0.71129 1.00000
  H8 H 0.09879 0.78267 0.60248 1.00000
  H9 H 0.56822 0.73354 0.07616 1.00000
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